Vibrational Frequencies calculated at mPW1PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3162 |
3003 |
0.52 |
82.13 |
0.08 |
0.16 |
2 |
A' |
1484 |
1409 |
0.33 |
19.62 |
0.70 |
0.82 |
3 |
A' |
1223 |
1161 |
63.77 |
2.48 |
0.25 |
0.40 |
4 |
A' |
661 |
628 |
64.49 |
6.27 |
0.74 |
0.85 |
5 |
A' |
546 |
519 |
5.78 |
19.18 |
0.13 |
0.24 |
6 |
A' |
142 |
135 |
0.04 |
5.24 |
0.43 |
0.60 |
7 |
A" |
3250 |
3086 |
2.41 |
54.76 |
0.75 |
0.86 |
8 |
A" |
1134 |
1076 |
0.06 |
8.13 |
0.75 |
0.86 |
9 |
A" |
783 |
744 |
10.14 |
2.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6191.9 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 5879.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.657 |
|
|
|
2 |
Br |
-0.014 |
|
|
|
3 |
I |
0.074 |
|
|
|
4 |
H |
0.298 |
|
|
|
5 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.512 |
1.255 |
0.000 |
1.355 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.298 |
-0.227 |
0.000 |
y |
-0.227 |
-49.600 |
0.000 |
z |
0.000 |
0.000 |
-53.072 |
|
Traceless |
| x | y | z |
x |
-1.962 |
-0.227 |
0.000 |
y |
-0.227 |
3.585 |
0.000 |
z |
0.000 |
0.000 |
-1.623 |
|
Polar |
3z2-r2 | -3.246 |
x2-y2 | -3.698 |
xy | -0.227 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.002 |
1.871 |
0.000 |
y |
1.871 |
7.162 |
0.000 |
z |
0.000 |
0.000 |
5.351 |
<r2> (average value of r
2) Å
2
<r2> |
295.810 |
(<r2>)1/2 |
17.199 |